Mrv1718010151811072D          

 28 30  0  0  0  0            999 V2000
   -3.1357    1.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371    0.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4239    0.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259    1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2891    0.1208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427    0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758   -0.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047    0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079    1.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061    1.7419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    2.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669    0.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9300   -0.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784   -0.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028   -0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464   -1.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834    0.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808   -0.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070   -0.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122   -1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2925   -2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634   -2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -1.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2367   -1.4913    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464    0.0177    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 13 14  1  0  0  0  0
 10  4  2  0  0  0  0
 14 15  1  0  0  0  0
  4  1  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
  5  6  1  0  0  0  0
 17 18  1  0  0  0  0
  6  7  1  0  0  0  0
 18 19  1  0  0  0  0
  5  8  2  0  0  0  0
 18 20  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  2  0  0  0  0
 11  7  1  0  0  0  0
 22 23  1  0  0  0  0
  8  9  1  0  0  0  0
 23 24  2  0  0  0  0
  2  3  1  0  0  0  0
 24 25  1  0  0  0  0
  7 12  2  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
  8 21  1  0  0  0  0
  3  9  2  0  0  0  0
 26 27  1  0  0  0  0
  6 13  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14715

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCC(=O)OC1N=C(C2=CC=CC=C2Cl)C2=CC(Br)=CC=C2NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H14BrClN2O5/c20-10-5-6-14-12(9-10)17(11-3-1-2-4-13(11)21)23-19(18(27)22-14)28-16(26)8-7-15(24)25/h1-6,9,19H,7-8H2,(H,22,27)(H,24,25)

> <INCHI_KEY>
NQTRBZXDWMDXAQ-UHFFFAOYSA-N

> <FORMULA>
C19H14BrClN2O5

> <MOLECULAR_WEIGHT>
465.68

> <EXACT_MASS>
463.977462

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
40.8053432913987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[7-bromo-5-(2-chlorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]oxy}-4-oxobutanoic acid

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.9580215943333332

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.364341395759189

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3267142946769312

> <JCHEM_PKA_STRONGEST_BASIC>
-2.45038805340498

> <JCHEM_POLAR_SURFACE_AREA>
105.06

> <JCHEM_REFRACTIVITY>
105.56200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinazepam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14715

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cinazepam

$$$$